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NCID-ZINC05022854

 MMsINC code: MMs02429062
Type: Neutral
Formula: C8H11NO3
SMILES:   O1C(CN(C)C1=O)COCC#C
InChI:   InChI=1/C8H11NO3/c1-3-4-11-6-7-5-9(2)8(10)12-7/h1,7H,4-6H2,2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -0.94407  SlogP: 0.086808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625949  Sterimol/B1: 2.71475  Sterimol/B2: 3.23479  Sterimol/B3: 3.6757
  Sterimol/B4: 4.14501  Sterimol/L: 13.7657 
 
 Surface and Volume Properties
  Accessible surface: 391.442  Positive charged surface: 259.466  Negative charged surface: 131.976  Volume: 165.625
  Hydrophobic surface: 286.428  Hydrophilic surface: 105.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.